N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide

• ChemBase编号: 378160
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: S(=O)(=O)(N1CCOCC1)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H25N3O3S/c1-4-16-13(3)15-10-12(2)9-14(17(15)19-16)11-18-24(21,22)20-5-7-23-8-6-20/h9-10,18-19H,4-8,11H2,1-3H3
• InChIKey: DWKBGQIQOUJIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]morpholine-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.809395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0333836
• LogD (pH = 7.4): 2.0332355
• Log P: 2.0333855
• 摩尔折射率: 96.0614 cm^3
• 极化性: 38.66064 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3